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6BY : Summary
Code
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6BY
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One-letter code
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X
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Molecule name
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(2R)-2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic acid
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Systematic names
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Formula
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C7 H15 N O5 S
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Formal charge
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0
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Molecular weight
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225.263 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
OS(CC(O)CN1CCOCC1)(=O)=O |
SMILES
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CACTVS |
3.385 |
O[CH](CN1CCOCC1)C[S](O)(=O)=O |
SMILES
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OpenEye OEToolkits |
2.0.4 |
C1COCCN1CC(CS(=O)(=O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
O[C@H](CN1CCOCC1)C[S](O)(=O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
C1COCCN1C[C@H](CS(=O)(=O)O)O |
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IUPAC InChI | InChI=1S/C7H15NO5S/c9-7(6-14(10,11)12)5-8-1-3-13-4-2-8/h7,9H,1-6H2,(H,10,11,12)/t7-/m1/s1 |
IUPAC InChI key | NUFBIAUZAMHTSP-SSDOTTSWSA-N |
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wwPDB Information |
Atom count
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29 (14 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2016-03-04
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Last modified at
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2017-03-03
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Status
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Released
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Obsoleted
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Not Assigned
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